20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene

C61H63BN2O — CID 174138537

About 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene

20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene (PubChem CID 174138537) has the molecular formula C61H63BN2O and a molecular weight of 851.00 g/mol. Its IUPAC name is 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene.

Molecular Properties

• Compound Name: 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene
• PubChem CID: 174138537
• Molecular Formula: C61H63BN2O
• Molecular Weight: 851.00 g/mol
• Exact Mass: 850.50
• IUPAC Name: 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene
• SMILES: Cc1cc2c(cc1N1c3c4c(cc5ccccc35)-c3cc5ccccc5cc3N(c3ccc(C(C)(C)C)cc3)B4c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C61H63BN2O/c1-36-29-46-48(60(9,10)27-25-58(46,5)6)34-50(36)63-54-42-20-16-15-19-39(42)31-44-43-30-37-17-13-14-18-38(37)32-51(43)64(41-23-21-40(22-24-41)57(2,3)4)62(53(44)54)56-55(63)45-33-47-49(35-52(45)65-56)61(11,12)28-26-59(47,7)8/h13-24,29-35H,25-28H2,1-12H3
• InChIKey: UEKPVDJAGILLKJ-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.00
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene?

The IUPAC name of 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene (CID 174138537) is 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene.

What is the SMILES notation for 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene?

The canonical SMILES for 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene is Cc1cc2c(cc1N1c3c4c(cc5ccccc35)-c3cc5ccccc5cc3N(c3ccc(C(C)(C)C)cc3)B4c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene?

The InChIKey is UEKPVDJAGILLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H63BN2O/c1-36-29-46-48(60(9,10)27-25-58(46,5)6)34-50(36)63-54-42-20-16-15-19-39(42)31-44-43-30-37-17-13-14-18-38(37)32-51(43)64(41-23-21-40(22-24-41)57(2,3)4)62(53(44)54)56-55(63)45-33-47-49(35-52(45)65-56)61(11,12)28-26-59(47,7)8/h13-24,29-35H,25-28H2,1-12H3.

What are the key properties of 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene?

20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene has a molecular weight of 851.00 g/mol, XLogP of 15.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4-tert-butylphenyl)-27,27,30,30-tetramethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-oxa-20,35-diaza-21-boranonacyclo[19.14.1.02,7.09,36.010,19.012,17.022,34.024,33.026,31]hexatriaconta-1(36),2,4,6,8,10,12,14,16,18,22(34),24,26(31),32-tetradecaene is sourced from PubChem (CID 174138537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).